methyl 3-acetamido-5-{[(3-fluorophenyl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 428716
• 分子式: C27H27FN4O4
• 平均质量: 490.5260832
• 单一同位素质量: 490.20163358
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cc(F)ccc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCc1cccc(c1)F
• InChI: InChI=1S/C27H27FN4O4/c1-17(33)31-24-23-14-21(29-15-19-5-4-6-20(28)13-19)16-30-26(23)32(25(24)27(34)36-3)12-11-18-7-9-22(35-2)10-8-18/h4-10,13-14,16,29H,11-12,15H2,1-3H3,(H,31,33)
• InChIKey: JWKGSQLEMYHWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[(3-fluorophenyl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[(3-fluorophenyl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-fluorobenzyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.46703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4436636
• LogD (pH = 7.4): 4.451936
• Log P: 4.4520783
• 摩尔折射率: 137.4563 cm^3
• 极化性: 51.16353 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.19
• LOG S: -7.62
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8